#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012496.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012496 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m127 _journal_page_last m128 _publ_section_title ; 2-Thienylmethylammonium trichlorostannate(II): a hybrid salt ; loop_ _publ_author_name 'Mercier, Nicolas' 'Seyeux, Antoine' 'Morel, Celine' 'Riou, Amedee' _chemical_formula_moiety 'C5 H8 N S + , Cl3 Sn -' _chemical_formula_sum 'C5 H8 Cl3 N S Sn' _chemical_formula_iupac '[N H3 (C5 H5 S)] [Sn Cl3]' _chemical_formula_weight 339.22 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.9937(4) _cell_length_b 11.9746(6) _cell_length_c 15.7340(10) _cell_angle_alpha 75.604(5) _cell_angle_beta 79.802(6) _cell_angle_gamma 86.418(5) _cell_volume 1076.32(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.093 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sn1 .03367(5) 1.09917(3) .35546(2) .03669(10) Uani d . 1 . . Sn Cl1 -.0115(3) 1.16334(14) .49688(9) .0544(3) Uani d . 1 . . Cl Cl2 .0505(3) 1.30203(12) .26068(10) .0605(4) Uani d . 1 . . Cl Cl3 -.4008(2) 1.09900(12) .36399(9) .0484(3) Uani d . 1 . . Cl Sn2 .19024(6) .90690(3) .09874(2) .03901(10) Uani d . 1 . . Sn Cl4 .0602(2) .83168(13) .26325(8) .0503(3) Uani d . 1 . . Cl Cl5 .5878(2) .93492(13) .12343(10) .0502(3) Uani d . 1 . . Cl Cl6 .0959(2) 1.11072(11) .11288(11) .0522(3) Uani d . 1 . . Cl N1 .5216(8) .8334(4) .3507(4) .0514(10) Uani d . 1 . . N H1A .6283 .8356 .3032 .077 Uiso calc R 1 . . H H1B .5282 .8964 .3704 .077 Uiso calc R 1 . . H H1C .3859 .8301 .336 .077 Uiso calc R 1 . . H C1 .5590(10) .7300(5) .4216(4) .0489(11) Uani d . 1 . . C H1D .4637 .7359 .477 .059 Uiso calc R 1 . . H H1E .7158 .7267 .4302 .059 Uiso calc R 1 . . H S1 .7092(3) .54236(17) .34777(13) .0654(4) Uani d . 1 . . S C2 .5060(9) .6221(4) .3986(3) .0410(9) Uani d . 1 . . C C3 .2787(9) .5704(3) .4174(3) .0393(9) Uani d . 1 . . C H3 .1433 .5997 .4432 .047 Uiso calc R 1 . . H C4 .3109(12) .4658(5) .3877(4) .0572(14) Uani d . 1 . . C H4 .1916 .4171 .3932 .069 Uiso calc R 1 . . H C5 .5228(14) .4423(5) .3514(4) .0630(17) Uani d . 1 . . C H5 .5624 .3766 .3302 .076 Uiso calc R 1 . . H N2 .4229(9) .7935(4) -.1532(3) .0518(11) Uani d . 1 . . N H2A .3033 .8338 -.1339 .078 Uiso calc R 1 . . H H2B .4365 .8034 -.2118 .078 Uiso calc R 1 . . H H2C .5475 .8176 -.1403 .078 Uiso calc R 1 . . H C6 .3920(14) .6698(5) -.1091(4) .0626(16) Uani d . 1 . . C H6A .2573 .6434 -.124 .075 Uiso calc R 1 . . H H6B .521 .6258 -.1312 .075 Uiso calc R 1 . . H S2 .1336(3) .59464(19) .05973(15) .0721(5) Uani d . 1 . . S C7 .3693(9) .6485(4) -.0116(4) .0430(10) Uani d . 1 . . C C8 .5333(9) .6637(5) .0406(4) .0493(12) Uani d . 1 . . C H8 .6785 .6909 .0164 .059 Uiso calc R 1 . . H C9 .4544(16) .6345(6) .1273(5) .074(2) Uani d . 1 . . C H9 .54 .6409 .1697 .089 Uiso calc R 1 . . H C10 .2456(16) .5959(6) .1489(5) .073(2) Uani d . 1 . . C H10 .17 .5721 .2072 .088 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn1 .03522(16) .03751(17) .03874(16) .00005(11) -.00533(11) -.01262(12) Cl1 .0592(8) .0648(8) .0457(6) -.0067(6) -.0077(5) -.0249(6) Cl2 .0820(10) .0395(6) .0548(7) -.0088(6) -.0015(7) -.0069(5) Cl3 .0386(5) .0512(7) .0548(7) -.0036(5) -.0101(5) -.0094(5) Sn2 .04184(18) .04127(18) .03579(16) -.00135(12) -.00828(12) -.01141(12) Cl4 .0449(6) .0621(8) .0381(5) -.0043(5) -.0043(4) -.0021(5) Cl5 .0355(5) .0566(7) .0573(7) -.0008(5) -.0087(5) -.0112(6) Cl6 .0460(6) .0398(6) .0707(8) .0044(5) -.0122(6) -.0125(6) N1 .049(2) .041(2) .064(3) -.0040(18) -.014(2) -.007(2) C1 .054(3) .044(3) .051(3) -.005(2) -.019(2) -.010(2) S1 .0600(9) .0692(10) .0658(10) .0074(7) -.0076(7) -.0181(8) C2 .043(2) .037(2) .042(2) .0015(18) -.0108(18) -.0061(18) C3 .057(3) .0200(17) .040(2) -.0045(17) -.0139(19) -.0008(15) C4 .071(4) .041(3) .061(3) -.010(3) -.022(3) -.004(2) C5 .093(5) .042(3) .057(3) .018(3) -.023(3) -.016(2) N2 .058(3) .054(3) .037(2) .004(2) -.0047(19) -.0025(18) C6 .092(5) .045(3) .050(3) .008(3) -.005(3) -.015(2) S2 .0547(9) .0748(11) .0809(12) -.0120(8) -.0013(8) -.0120(9) C7 .046(2) .034(2) .048(3) .0060(18) -.007(2) -.0091(19) C8 .041(2) .041(2) .065(3) .0040(19) -.021(2) -.004(2) C9 .101(6) .055(4) .070(4) .000(4) -.044(4) -.001(3) C10 .109(6) .046(3) .050(3) .005(3) .009(3) -.001(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn1 Cl1 . 2.4951(13) yes Sn1 Cl2 . 2.5122(15) yes Sn1 Cl3 . 2.5837(13) yes Sn1 Cl1 2_576 3.4071(17) yes Sn1 Cl3 1_655 3.4159(13) yes Cl1 Sn1 2_576 3.4071(17) ? Sn2 Cl4 . 2.5165(13) yes Sn2 Cl6 . 2.5257(14) yes Sn2 Cl5 . 2.5366(13) yes Sn2 Cl5 1_455 3.5662(13) yes Sn2 Cl5 2_675 3.5990(15) yes Sn2 Sn2 2_575 4.2726(7) ? N1 C1 . 1.481(7) ? N1 H1A . .89 ? N1 H1B . .89 ? N1 H1C . .89 ? C1 C2 . 1.491(7) ? C1 H1D . .97 ? C1 H1E . .97 ? S1 C5 . 1.672(8) ? S1 C2 . 1.710(5) ? C2 C3 . 1.483(7) ? C3 C4 . 1.433(8) ? C3 H3 . .93 ? C4 C5 . 1.341(10) ? C4 H4 . .93 ? C5 H5 . .93 ? N2 C6 . 1.478(8) ? N2 H2A . .89 ? N2 H2B . .89 ? N2 H2C . .89 ? C6 C7 . 1.475(8) ? C6 H6A . .97 ? C6 H6B . .97 ? S2 C10 . 1.663(9) ? S2 C7 . 1.693(6) ? C7 C8 . 1.433(7) ? C8 C9 . 1.328(10) ? C8 H8 . .93 ? C9 C10 . 1.319(12) ? C9 H9 . .93 ? C10 H10 . .93 ?